The ternary thiophosphate PbPS₃ was synthesized by a high-temperature solid-state reaction using PbS, P and S. Single-crystal X-ray diffraction analysis reveals that the compound crystallizes in the P2₁/c space group. It features a three-dimensional structure, which consists of [PbS₈] hendecahedra and isolated ethane-like [P₂S₆]⁴⁻ units. PbPS₃ can be easily obtained by different methods and shows high air stability, which is beneficial to its chemical synthesis and large-sized crystal growth. The crystal structure, optical properties and electronic structure of PbPS₃ have been researched by experimental methods and first-principles calculations. The results show that PbPS₃ has a moderate bandgap (E_{g. exp.} = 2.60 eV) and birefringence (Δn_cal. = 0.094@1064 nm), as well as a wide transparent range. Furthermore, to better understand the origin of the birefringence, structure comparisons and theoretical calculations were carried out. With a relatively high physicochemical stability and easy synthesis, PbPS₃ can be expected to be a prospective birefringent material.

中文翻译：

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具有乙烷样[P2S6] 4−单元的三级硫代磷酸酯PbPS3的实验和理论研究

使用PbS，P和S通过高温固相反应合成了硫代磷酸三元酯PbPS _3。单晶X射线衍射分析表明该化合物在P 2 ₁ / c空间基团中结晶。它具有三维结构，由[PbS ₈ ]十面体和孤立的乙烷状[P ₂ S ₆ ] ^4-单元组成。PbPS ₃可以通过不同的方法轻松获得，并显示出高的空气稳定性，这有利于其化学合成和大尺寸晶体生长。PbPS ₃的晶体结构，光学性质和电子结构已经通过实验方法和第一性原理计算进行了研究。结果表明，PBPS ₃具有适中的带隙（É_{克。进出口。} = 2.60 eV）的和双折射（Δ Ñ _CAL = 0.094@1064纳米），以及一个透明宽范围。此外，为了更好地理解双折射的起源，进行了结构比较和理论计算。具有相对较高的物理化学稳定性和易于合成的PbPS ₃有望成为一种预期的双折射材料。